IR Spectroscopic Methods Research Articles

Механизм биосорбции металлов из электронных отходов микроскопическими водорослями

The development of technologies for extracting metals from waste is an urgent task. In this study, a poorly studied technology for the extraction of metals from electronic waste by microscopic algae, based on the biosorption method, was considered. The efficiency of the technology is determined both by the parameters of the biosorption process (properties and dose of biomass, temperature, pH, contact time of the adsorbate with the biosorbent), and the chemical composition of the solution obtained during the leaching of prepared electronic waste and containing metals. In the course of the study, the presence of functional groups in the biosorbent that could enter into chemical interaction with the recovered metals, the chemical properties of metals in the test solution were identified, and the leaching of the sorbed metals from the biosorbent was assessed. Microscopic algae of the species Chlorella sorokiniana, Chlorella vulgaris, Chlorella spirulina, and the genus Scenedesmus sp. were used as a biosorbent. The metal was sourced from mobile phone/smartphone screens and computer monitors. Analysis of the component composition of screens and monitors showed that it is represented by more than 10 different metals belonging to the group of basic metals and 7 metals belonging to the group of rare earth, rare and precious metals. Using the method of IR spectroscopy, the presence of the following functional groups in the cell walls and organoids of microscopic algae was proved: amino groups, hydroxyl and carboxyl groups. The results of experimental studies have established a mixed mechanism of biosorption, including physical sorption and chemisorption. As evidence, we used data on the partial leaching of sorbed metals from microscopic algae after the completion of the process.

Структура и надмолекулярное упорядочение L- и D-аспарагината хитозана

Chitosan (CS) with a viscosity-average molecular weight of 200 kDa and a deacetylation degree of 82 mol%, produced by Bioprogress Ltd. (RF) has been used in this work. Aqueous solutions of enantiomeric salt complexes of CS with L- and D-aspartic acid (AspA) have been obtained at an equimolar CS:AspA ratio, in terms of amino groups. Powders of CS·L-(D-) AspA salts have been isolated from the corresponding solutions by evaporation of water and stored in a desiccator at zero humidity. It has been established that under such conditions a water-soluble salt form of the polymer with lamellar light beige particles 0.05–1.0 mm in size is formed. Using the methods of elemental analysis, IR and NMR spectroscopy, and X-ray diffractometry, the chemical interaction of CS with L-(D-)AspA in aqueous solution and condensed state has been evaluated, and the chemical structure and supramolecular ordering of these enantiomeric salts have been studied. It has been established that, according to the classification of K. Ogawa et al., the formula unit CS·L-(D-)AspA corresponds to non-hydrated salts of type I, in which water molecules are replaced by acid anions. IR spectroscopy confirmed the donor--acceptor polymer–acid interaction and revealed a developed system of intermolecular and intramolecular contacts. One- and two-dimensional NMR spectroscopy showed the interaction of pairs of atomic nuclei between H3–H6 of the polymer and 2Hβ or Hα of the acid, H1 or H2 and Hα, H1 and H3–H6, due to the spatial proximity of protons in repeating monomer units, in the “bend” chain segments removed along the chain, and in neighboring macromolecules. For CS·L-AspA, additional resonances have been identified between H2 and H3–H6 of the polymer, for CS·D-AspA these have been between H1 or H 2. X-ray diffractometry has revealed a highly ordered orientation of macrochains and a high crystallinity degree, untypical for CS salts. The salt complex CS·D-AspA, in contrast to CS·L-AspA, is characterized by a smaller amount of crystallization water, a more ordered supramolecular structure, and a more developed system of intermolecular and intramolecular contacts.

THERMOCHEMICAL CONVERSION OF DIOXANLIGNIN OF WHEAT STRAW IN SUB/SUPERCRITICAL DIMETHYL CARBONATE MEDIUM

The aim of this work was to study the conversion processes of dioxanlignin of wheat straw in sub/supercritical dimethyl carbonate medium. The experiment was performed in autoclave in a temperature range from 200 to 350 °С. The low-molecular-weight products were extracted from liquid fraction using hexane. GC-MS was used to analyze their composition. The solid products were analyzed by IR-spectroscopy method. The low-molecular-weight products consist of esters, aldehydes, ketones and alkyl aromatic compounds. Thirty-four compounds were identified by GC-MS, including 12 compounds С6–С3, i.e. structures which relates to acknowledged phenylpropane structure of lignin. The composition of low-molecular-weight products fraction predominantly comprised of methyl esters of aromatic and fatty acids. More than 95% of identified low-molecular-weight products are veratrous-type compounds. New data on the conversion processes of dioxanlignin of wheat straw in sub/supercritical dimethyl carbonate medium were obtained. It is shown that high solubility of dioxanlignin under subcritical conditions can be caused by cleavage of intramolecular interaction, including hydrogen bonds between macromolecules of dioxanlignin, as a result of thermal exposure and methylation reactions. Fragmentation of molecules under supercritical conditions includes the processes of a radical cleavage of alkyl aryl ester bonds as well as the reactions of dealkylation, dehydration, methylation, re-esterification and demetoxylation.

Design, synthesis and molecular docking study of coumarin pyrazoline derivatives against MCF-7 breast cancer cell line

A new eight series of 3-(2-oxo-2H-chromen-3-yl)-5-(substituted phenyl)-1H-pyrazole-1-carbaldehyde derivatives (9–16) were designed and created from coumarin-chalcone derivatives (1–8). The structures of the derivatives were established by using melting point, mass spectrum, IR, 1HNMR, and 13C NMR spectroscopic methods. In vitro antiproliferative activities were evaluated against MCF-7 breast cancer cell line using Microculture Tetrazolium (MTT) assay. The results showed that the compounds 9, 12- 14 has a moderate activity against MCF-7 breast cancer cell line with IC50 61.44, 70.11, 22.6 and 25.99 µg/mL respectively, while the compounds 10,11, 15 and 16 were found to be inactive against studied cell line within IC50 > 100 µg/mL. The possible binding interaction between studied compounds (9–16) and human ER-α (PDB ID: 1ERR) were studied by molecular docking. The results revealed that only the compounds 11 and 16 form π -H interaction with ER-α (PDB ID: 1ERR) within the highest negative values of binding affinity -7.04260 and -7.17308 kcal.mol-1 respectively than the other compounds, while Raloxifene used here as a positive control form a strong ionic bonding with Asp 351 within the binding affinity -9.61928 kcal/mol which is more negative value than the studied compounds.

Cu-promoted Ni-LaCeOx/SBA-15 catalysts for ethanol steam reforming

Hydrogen is a globally recognized high-energy, clean, and ecofriendly fuel that is currently produced by means of electrocatalysis, biomass conversion, coal gasification, and thermal decomposition of hydrocarbons, with the steam reforming showing high potential. The present work is focused on Cu-promoted SBA-15-supported Ni-LaCeOx catalysts for ethanol steam reforming (ESR). The catalysts were prepared by incipient wetness impregnation and characterized by XRF, N2 adsorption-desorption, IR spectroscopy, SAXS, XRD, H2-TPR, Raman, and STA methods. The support features caused by the distribution of LaCeOx NPs and Cu promoter in proper ratios affect the conditions of formation of active dispersed Ni species to determine the catalyst performance and its reducibility. At 800 оС, the NiСu-LaCeOx/SBA-15 (1:1) catalyst demonstrates a 100 % ethanol conversion and 55 % hydrogen yield. Thus, the role of the Cu-containing promoter comprises both a significant decrease of carbon deposits on the catalyst surface and redirecting of the intermediate interactions towards the formation of the desired gaseous products.

Single crystal growth and characterization of pyroelectric L-arginine dihydrobromide monohydrate (LADB)

The formation and the crystal growth conditions of all compounds from the L-Arg + HBr + H2O system were studied and described. IR spectroscopy method was used to identify the obtained crystals. Solubility was determined by the sequential dissolution of decreasing amounts method at a given temperature. The main difficulty of L-Arginine dihydrobromide monohydrate (LADB) crystal growth is its very high solubility in water. This study however demonstrates that a high-quality single crystal was grown by the SERS method, developed by the authors. The achieved high quality of grown LADB crystal makes it possible to count on its wide application as a pyroelectric crystal. These grown crystals were subjected to a microhardness study. Thermal properties and UV–Vis transmittance spectrum were also investigated. The efficiency of the second harmonic generation of L-arginine halide crystals was measured and compared with that of KDP.

An Isoniazid Based Schiff Base Sensor for Selective Detection of Pd2+ Ions.

Here, we developed a novel isoniazid based fluorescent probe (E)-N'-(thiophen-2-ylmethylene)isonicotinohydrazide (TINH)through simple condensation reaction and employed for selective detection of Pd2+ ions with a low detection limit of 4.102 × 10-11M. Among the many existing cations, TINH bound Pd2+ ions with an association affinity of 9.794 × 105M-1. Adding Pd2+ ions to ligand solution increased the absorption intensity in UV-Visible and quenched the emission intensity in fluorescence spectroscopic experiments. More importantly, this TINH complexed to Pd2+ ions in 1:1 stoichiometric ratio. To evaluate the stability of complexed system, pH experiments has been performed. The binding insights among the ligand and Pd2+ ions has been confirmed by IR spectroscopic and MASS spectrometric methods. Additionally, TINH also applied to real water samples for the identification and measurement of Pd2+ ions. Hence, this system could be highly applicable for detection of Pd2+ ions in environmental and industrial samples with in low detection range.

Commercial algae in the White and Black Seas of the Russia coastal zones: stocks, chemical composition, structure, properties of polysaccharides, rational use

Aim: To analyze published data on the distribution, stocks of brown and red algae in the White and Black Seas, as well as on the chemical structure and properties of polysaccharides and their use. Evaluate the effectiveness of chemical-technological research and its results.Methods used: In preparing the review, science-metric methods of literature analysis from the databases of the RSCI, Scopus were used, as well as our own published research results, which used the methods of IR spectroscopy, carbon‑13 nuclear magnetic resonance (13С-NMR) and standard methodsResult: A review of the scientific literature on the distribution, stocks and use of algae in the White and Black Seas of the coastal zones of Russia are presented. Data on the study of the chemical composition, technological properties and chemical structure of polysaccharides from the White Sea brown algae — Fucus vesiculosus and Ascophyllum nodosum, as well as Gongolaria barbata, Ericaria crinita — Black Sea and red algae A. plicata of the White Sea and 2 species — Coccotylus brodiei and Phyllophora crispa of the Black Sea.Novelty: Alginates from Cystoseira have been shown to contain about 35% L-guluronic acid. The chemical structure of the polysaccharide from Phyllophora crispa has been confirmed as kappa-omega-carrageenan. The prospect of using A. plicata residues after agar extraction and their processing as secondary raw materials to obtain microcrystalline cellulose, nanocellulose or amino acid hydrolyzate was shown.Practical significance: The presented data on the distribution of algae stocks and the recommended yield (RY), their chemical composition, as well as the structure and properties of polysaccharides can be used to draw up recommendations for regulating fisheries and planning production.

Reductive Transformation of O-, N-, S-Containing Aromatic Compounds under Hydrogen Transfer Conditions: Effect of the Process on the Ni-Based Catalyst.

The influence of the reaction medium on the surface structure and properties of a Ni-based catalyst used for the reductive transformations of O-, N-, and S-containing aromatic substrates under hydrogen transfer conditions has been studied. The catalysts were characterized by XRD, XPS, and IR spectroscopy and TEM methods before and after the reductive reaction. It has been shown that the conversion of 1-benzothiophene causes irreversible poisoning of the catalyst surface with the formation of the Ni2S3 phase, whereas the conversion of naphthalene, 1-benzofuran, and indole does not cause any phase change of the catalyst at 250 °C. However, after the indole conversion, the catalyst surface remains enriched with N-containing compounds, which are evenly distributed over the surface.

Interactions of Clotrimazole with Certain d-Metal Compounds and with Organic Acids

During the interaction of aqueous-ethanol or ethanol solutions AgNO3, H[AuCl4], and CuCl2, as well as aqueous suspensions of slightly soluble copper(II) salts Cu(C6H4NO2)2·H2O, Cu(C7H5O2)2∙3H2O, and CuC7H4O3∙H2O with the ethanol solution of clotrimazole at pH of ~(5.0–5.5), the [Ag(C22H17ClN2)2]NO3·2H2O, [Au(C22H17ClN2)Cl3], [Cu(C22H17ClN2)2Cl2]·5H2O, Cu(C22H17ClN2)4(C6H4NO2)2, Cu(C22H17ClN2)4(C7H5O2)2, and Cu(C22H17ClN2)3(C7H4O3)·2H2O compounds are synthesised. They are characterised by elemental, thermal, thermogravimetric, and IR spectroscopic methods of analysis. The [Ag(C22H17ClN2)2]NO3·2H2O complex was shown to have a higher antimycotic activity against Saccharomyces cerevisiae fungi than that of AgNO3 and C22H17ClN2. Cocrystals/salts of the composition C22H17ClN2·C6H5NO2, C22H17ClN2·C7H6O2, 2C22H17ClN2·C7H6O3, and 2C22H17ClN2·C19H19O6N7·H2O are obtained from aqueous and aqueous ethanol suspensions containing nicotinic, benzoic, salicylic, and folic acids and clotrimazole (pH is 4.5–6.0). These cocrystals and salts were studied usin thermogravimetric, IR-spectroscopic methods. Diffraction patterns of the powders were obtained. The influence of the difference in the pKa components on the ability to form cocrystals/salts was assessed.

Influence of rice husk ash and wollastonite on plasticizer migration in polyvinyl chloride system

AbstractThe influence of rice hull ash and wollastonite on the migration problem of plasticizer EDOS from polyvinyl chloride (PVC) has been studied. The methods of optical interferometry, IR spectroscopy, viscometry, SEM and EDX were used to study the mutual solubility and diffusion mobility in the PVC‐EDOS system in the presence fillers and without them, as well as the phase structure of plasticized filled systems. It is shown that in a fully compatible PVC‐EDOS system, a diffusion mixing mechanism is observed, and the interdiffusion coefficients increase from 10−8 to 10−6 (cm2/s) with increasing plasticizer concentration. The introduction of a dispersed filler somewhat reduces the interdiffusion coefficients. The sorption of the plasticizer on the surface of the dispersed filler has been established, which leads to a decrease in the migration of EDOS from the composition. It was found that the introduction of wollastonite leads to a smaller increase in viscosity and an improvement in the technological properties of the system. And the introduction of environmentally neutral rice husk ash reduces the migration of the plasticizer and improves the stability of the composition during operation, which also has a positive effect on the environmental friendliness of this system.

The Influence of Combined Sterilization Factors on the Structural and Functional Characteristics of Bone Implants.

The results of a comprehensive study of the patterns of structural and functional changes in bone tissue samples after combined (ozone + radiation) sterilization are presented. The study used a different approach to the sterilization process with selective ozone or radiation exposure and an integral, combined one, based on a combined ozone-oxygen treatment of bone samples at the first stage and radiation at the second. The methods of IR spectroscopy, scanning electron microscopy with a prefix for elemental analysis, atomic force microscopy, and mechanical analysis with determination of elastic-plastic properties (Vickers microhardness index) were used in the work. It is shown that the ozone exposure used at the first stage of the combined sterilization process of bone implants does not lead to negative consequences with respect to their properties and characteristics. The results obtained serve as a scientific and methodological basis for the further improvement and optimization of sterilization technologies (including combined). They also offer a comprehensive justification of the parameters of sterilization regimes to ensure the safety of using bone implants during reconstructive operations, minimizing structural and functional changes in bone matter, and creating effective health-saving technologies and the possibility of using them for various biomedical applications.

Synthesis, characterisation and structural elucidation of novel 4-tert-butylbenzohydrazone and its Cu(II), Ni(II), Co(II) and Mn(II) complexes

ABSTRACT. 4-Tert-butylbenzohydrazone ligand was synthesised by reacting 4-tert-butylbenzohydrazide with dehydroacetic acid. Afterward, the Cu(II), Ni(II), Co(II), and Mn(II) complexes of 4-tert-butylbenzohydrazone were synthesised. All the synthesised compounds were characterised using elemental analysis, ESI-MS, IR, 1H-NMR and 13C-NMR spectroscopic methods. ESI-MS studies revealed ligand to metal stoichiometry of 1:1 for the Cu(II) complex, 2:1 for the Ni(II), Co(II), and Mn(II) complexes. IR studies showed that the ligand was coordinated to the metal ions through ONO donor atoms. The 1H NMR revealed that deprotonation did not occur in the ligand. Thus, the hydroxyl oxygen and the secondary amine nitrogen did not participate in the coordination. The proposed structures of the compounds conform with the analytical results.
 KEY WORDS: 4-Tert-butylbenzohydrazone, Metal complexes, Structure, Elucidation
 Bull. Chem. Soc. Ethiop. 2023, 37(6), 1411-1422. DOI: https://dx.doi.org/10.4314/bcse.v37i6.9

Changes in the Structure and Properties of Silicon Carbide under Gamma Irradiation

The paper presents the results of comprehensive study of SiC samples, which is one of the most promising materials in the field of semiconductor nanotechnology. The identification and qualitative analysis of a SiC sample was carried out by Raman spectroscopy using an In Via Raman spectrometer. Based on the spectrogram of X-ray phase analysis, the amorphous and crystalline phases of this substance were determined. At the same time, according to the peaks of the spectrogram, based on the Miller indices and inter planar distances dhkl, complex compounds are shown that are newly formed on the basis of silicon carbide. Using the method of IR spectroscopy, the IR spectra of SiC were obtained in the optical range ν = 400-4000 cm−1.

Synthesis, Spectral Characterization and Biological Evaluation of Glutaric acid based Macrocyclic Complexes

In the presence of divalent transition metal ions in their chloride forms, glutaric acid and o-phenylenediamine were used to design and synthesize a unique series of macrocyclic complexes. The UV-Visible, IR, ESR, and ESI-MS spectroscopy methods were used to analyze these newly designed complexes. In order to evaluate their thermal behavior, TGA analysis was employed. The intended general formula for the produced complexes was [M(L)X2] (L = ligand, X = Cl- and M = Co2+, Ni2+ and Cu2+). The central metal ions are surrounded by octahedral environment. These macrocyclic complexes were tested for their antimicrobial effectiveness against the selected bacterial strains (Staphylococcus aureus, Bacillus subtilis, Pseudomonas aeruginosa, and Escherichia coli), as well as fungi strains (Aspergillus niger and Candida albicans) and their efficacy was compared to that of standard drugs Streptomycin and Itraconazole respectively. Moreover, the antioxidant activity of the macrocyclic complexes were also assessed using the DPPH assay.

Pincer-type complexes with B(3)-H selective bond activation of m-carborane

Herein, we describe the synthesis of a series pincer-type half-sandwich complexes containing selective B(3)-H activation of m-carborane. Four pincer-type complexes containing Cp*M (M = Ir/Rh) and (η6-pcym)Ru metal-corner, ionic Cp*M[m-C2B10H9(CS2CH3)2](CF3SO3) (M = Ir (2), Rh (3)), (η6-pcym)Ru[m-C2B10H9(CS2CH3)2](CF3SO3) (4) and neutral solvolysis product Cp*Ir[m-C2B10H9(CS2CH3)(COS)] (Complex 5), have been prepared. The addition reaction of MeO− toward 2 3 and 4 causes the formation of moderately stable neutral unsymmetrical pincer-type complexes Cp*M{m-C2B10H9(CS2CH3)[CS(SCH3)(OCH3)]} (M = Ir (6), Rh (7)) and (η6-pcym)Ru{m-C2B10H9(CS2CH3)[CS(SCH3)(OCH3)]} (8). The substitution reaction of 2 3 and 4 have also been also explored, unsymmetrical chelate complexes Cp*M(tBuNC)[m-C2B10H9(CS2CH3)2](BPh4) (M = Ir (9), Rh (10)) can be obtained by using tBuNC and NaBPh4. All of these complexes have been characterized, including X-Ray single crystal diffraction, NMR spectroscopy, IR spectroscopy and elemental analysis methods.

Treatment of Substandard Rocket Fuel 1,1-Dimethylhydrazine via Its Methylene Derivative into Heterocycles Based on Pyrrolo-[3,4c]Quinolines, Cyclododeca[b]piran and Pyrrole.

1,1-Dimethylhydrazine (Heptil, rocket fuel (UDMH)) is characterized by extremely high toxicity, teratogenicity and the ability to constantly absorb water from the atmosphere, losing its energy characteristics. In this regard, as well as due to the alternative fuel ("Angara") transition, there is a need for UDMH utilization in huge amounts. A more benign approach involves its immediate reaction with a formalin solution to form 1,1-dimethyl-2-methylene hydrazone (MDH), which is significantly less toxic by an order of magnitude. MDH can then be polymerized under acidic conditions, and the resulting product can be burned, yielding a substantial amount of nitrogen oxides. We propose an alternative to incineration by involving MDH in organic synthesis. We studied the reactions of MDH and its analog N,N-dimethyl-2-(methylenamino)ethane-1-amine (MDEA) with available CH-acids: tetracyanoethylated ketones (TCEKs) based on cyclohexanone, 4-propylcyclohexanone, 2-methylcyclohexanone, cyclododecanone and tetracyanoethane. The structures synthesized were confirmed by IR, 1H, 13C NMR and mass spectroscopy methods. MDH-based adducts were also identified by X-ray structural analysis. TCEKs and MDH, as well as TCEK based on cyclohexanone and MDEA, form bi- and tricyclic structures: pyrrolo [3,4c]-quinolines (using TCEKs based on cyclohexanone and 4-propylcyclohexanone), epiminomethanoquinoline-3,4-dicarbonitrile (using TCEK based on 2-methylcyclohexanone) and cyclododec[b]pyran-3,4-dicarbonitrile (using TCEK based on cyclododecanone). MDH and TCNEH2 formed a pyrrole derivative. Thus, we synthesized the structures that are of interest for molecular design and pharmaceutical chemistry.

Study of the Sorption of Phenol with Non-Food Waste Wheat Processing

The purpose of the work is to study the process of phenol sorption by wheat processing wastes. Much attention is paid to environmental protection in the modern world, especially water resources, since clean water is necessary for human existence. Modern enterprises of various industries and agriculture are increasingly introducing waste-free technologies or highly efficient wastewater treatment methods into production. One of the simple in hardware design and implementation, but very effective, is the sorption method. The use of production waste as sorbents is very promising, because. allows, in addition to the environmental problem, to solve the issue of disposal or recycling of production waste.Methods.When studying the composition of chaff wheat, the following methods were used: determination of ash and moisture by weight; cellulose nitrogen-alcohol, pentosans spectrophotometric with orsin, lignin Komarov's method. Sorption of phenol by wheat processing waste was carried out by the method of single-stage static sorption at a temperature of 250C.Identification of the nature of phenol sorption by non-food waste from grain processing was carried out using the IR spectroscopy method. Using the Nicoleti S50 FT-IR IR-Fourier spectrometer without molding tablets in the range of 4000 400 cm-1, the IR spectra of phenol, wheat chaff and wheat chaff after phenol sorption were taken.Results. Analysis of the chemical composition of wheat waste (chaff) showed that the main components are cellulose (34.8%), pentazans (19.7%), lignin (23.1%).When analyzing the obtained IR spectra, it was found that in the IR spectrum of non-food waste from wheat processing after phenol sorption, a peak appears at 2323.37 cm-1, which is associated with the formation of a bond between the mobile hydrogen atom of the benzyl alcohol group of lignin with the hydroxyl group of phenol .Conclusion. IR-spectroscopic study of the process of sorption of phenol by non-food waste from wheat processing (chaff) showed that during the sorption of phenol, a chemical bond arises between the sorbent and the sorbate, which manifests itself in the IR spectrum as a new absorption band.

Zinc(II) complexes of 3,5-bis(4-pyridyl)-1H-1,2,4-triazole: Synthesis, the role of counter-anions in the formation of a type of crystal structure, and luminescence properties

Four Zinc(II) coordination compounds, i.e. [Zn(4bpt)(piv)]n∙1.5nDMSO∙2nH2O (1, 4Hbpt – 3,5-bis(4-pyridyl)-1,2,4-triazole, piv – pivalate-anion), [Zn2(4bpt)2Br2(H2O)]n∙∙3nDMF∙3nH2O (2) and [Zn(4Hbpt)X2]n∙2nDMF (X = Cl (3), Br (4)) have been synthesized and characterized by elemental and thermal analysis, IR spectroscopy and single-crystal X-ray diffraction methods. Structural analysis demonstrated that the influence of counter anions plays an important role in determining the resultant structure: 3D networks for 1 and 2 with topological type of srs and 3,4-c respectively, and chain polymers for 3 and 4. The photoluminescent properties and mechanisms, studied by means of solid state absorption, excitation/emission spectra, time-resolved lifetime techniques, indicate that the emissions of both compounds originate from a combination of exciplex and charge-transfer complex. Interestingly, compound 2 exhibit excitation-dependent emissions, which can be used to fine-tune their emission wavelengths.

A novel, rapid and eco-sustainable approach for the synthesis of novel benzothiazole derivatives as potent urease inhibitors: biological assay, molecular docking, dynamic simulation, DFT and ADMET studies

Recently, benzothiazole derivatives have garnered significant attention among the research community due to their pharmaceutical and biological significance. Likewise, in this study, novel benzothiazole derivatives were synthesized via a novel green approach and characterized by IR, NMR, and ESI MS spectroscopic methods. The synthesized compounds were evaluated for their urease inhibitory potential. All analogs exhibited varied degrees of urease inhibitory potential with IC50 values ranging between 6.01±0.23 and 21.07±0.77 μM, when compared with thiourea as the standard urease inhibitor (IC50= 11.58±0.34 μM). Among the tested derivatives, compound 3b (6.01±0.23 μM) was identified as the most potent inhibitor of urease. Based on the promising in vitro evaluation, a further in-silico study was carried out in order to understand the structure-activity relationship using DFT calculation. Molecular docking and ADMET prediction were investigated to evaluate the affinity of our synthesized compounds with anti-ureas targets. Then, a molecular dynamic simulation was suggested to confirm the stability of our derivatives in interaction within the active site.